MMsINC Database Search


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MMsINC code: MMs00482571

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(N)CC(O)=O

InChI:

InChI=1/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3922 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.33573	SlogP: 0.7982	Reactive groups: 0

Topological Properties
Globularity: 0.0843016	Sterimol/B1: 2.89073	Sterimol/B2: 3.31947	Sterimol/B3: 3.91884
Sterimol/B4: 4.66928	Sterimol/L: 13.7426

Surface and Volume Properties
Accessible surface: 456.409	Positive charged surface: 276.46	Negative charged surface: 179.948	Volume: 207.625
Hydrophobic surface: 270.165	Hydrophilic surface: 186.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.